2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)-2-methylpropan-1-amine

C11H19NS — CID 67490116

IUPAC2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)-2-methylpropan-1-amine
SMILESCC(C)(CN)SCC1=CCCC=C1
InChIInChI=1S/C11H19NS/c1-11(2,9-12)13-8-10-6-4-3-5-7-10/h4,6-7H,3,5,8-9,12H2,1-2H3
InChIKeyNLRLFYRLDYXMPL-UHFFFAOYSA-N
MW197.35 g/mol
LogP2.73
Rot. Bonds4

About 2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)-2-methylpropan-1-amine

2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)-2-methylpropan-1-amine (PubChem CID 67490116) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is 2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)-2-methylpropan-1-amine
PubChem CID67490116
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)-2-methylpropan-1-amine
SMILESCC(C)(CN)SCC1=CCCC=C1
InChIInChI=1S/C11H19NS/c1-11(2,9-12)13-8-10-6-4-3-5-7-10/h4,6-7H,3,5,8-9,12H2,1-2H3
InChIKeyNLRLFYRLDYXMPL-UHFFFAOYSA-N
XLogP2.73
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)-2-methylpropan-1-amine?
The IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)-2-methylpropan-1-amine (CID 67490116) is 2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)-2-methylpropan-1-amine.
What is the SMILES notation for 2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)-2-methylpropan-1-amine?
The canonical SMILES for 2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)-2-methylpropan-1-amine is CC(C)(CN)SCC1=CCCC=C1.
What is the InChIKey of 2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)-2-methylpropan-1-amine?
The InChIKey is NLRLFYRLDYXMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS/c1-11(2,9-12)13-8-10-6-4-3-5-7-10/h4,6-7H,3,5,8-9,12H2,1-2H3.
What are the key properties of 2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)-2-methylpropan-1-amine?
2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)-2-methylpropan-1-amine has a molecular weight of 197.35 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)-2-methylpropan-1-amine is sourced from PubChem (CID 67490116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).